5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-4'-o-methyl-3'-o-glucuronide (C18H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2CCC(=O)O2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1

InChIKey

VZGJAVFCUBLIJF-ZOQSEFCISA-N

Compound name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.128576	185.9
[M+Na]+	421.110518	190.0
[M-H]-	397.114024	191.9
[M+NH4]+	416.155123	193.0
[M+K]+	437.084458	190.8
[M+H-H2O]+	381.118560	179.4
[M+HCOO]-	443.119501	196.9
[M+CH3COO]-	457.135151	214.5
[M+Na-2H]-	419.095966	182.6
[M]+	398.12075142	187.1
[M]-	398.12184858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.128576

185.9

[M+Na]+

421.110518

190.0

[M-H]-

397.114024

191.9

[M+NH4]+

416.155123

193.0

[M+K]+

437.084458

190.8

[M+H-H2O]+

381.118560

179.4

[M+HCOO]-

443.119501

196.9

[M+CH3COO]-

457.135151

214.5

[M+Na-2H]-

419.095966

182.6

[M]+

398.12075142

187.1

[M]-

398.12184858

187.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-4'-o-methyl-3'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe